ID: ALA4868018

Max Phase: Preclinical

Molecular Formula: C26H32N4O

Molecular Weight: 416.57

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(NCC1CCNCC1)c1cc2cc(-c3ccc(N4CCCCC4)cc3)ccc2[nH]1

Standard InChI:  InChI=1S/C26H32N4O/c31-26(28-18-19-10-12-27-13-11-19)25-17-22-16-21(6-9-24(22)29-25)20-4-7-23(8-5-20)30-14-2-1-3-15-30/h4-9,16-17,19,27,29H,1-3,10-15,18H2,(H,28,31)

Standard InChI Key:  CXVWDWJJGUOPAU-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 416.57

Molecular Weight (Monoisotopic): 416.2576

AlogP: 4.55

#Rotatable Bonds: 5

Polar Surface Area: 60.16

Molecular Species: BASE

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 10.05

CX LogP: 3.78

CX LogD: 1.22

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.57

Np Likeness Score: -0.92

References

1. Nie S, Zhao J, Wu X, Yao Y, Wu F, Lin YL, Li X, Kneubehl AR, Vogt MB, Rico-Hesse R, Song Y..  (2021)  Synthesis, structure-activity relationship and antiviral activity of indole-containing inhibitors of Flavivirus NS2B-NS3 protease.,  225  [PMID:34450494] [10.1016/j.ejmech.2021.113767]

Source

Source(1):

• Scientific Literature